Chemoinformaics analysis of 4-Hydroxychalcone
Molecular Weight | 224.259 | nRot | 3 |
Heavy Atom Molecular Weight | 212.163 | nRig | 14 |
Exact Molecular Weight | 224.084 | nRing | 2 |
Solubility: LogS | -3.399 | nHRing | 0 |
Solubility: LogP | 3.054 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 34.6555 |
nHD | 1 | BPOL | 12.9065 |
QED | 0.641 |
Synth | 1.642 |
Natural Product Likeliness | 0.273 |
NR-PPAR-gamma | 0.03 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.002 |
HIA | 0.01 |
CACO-2 | -4.692 |
MDCK | 0.0000162 |
BBB | 0.454 |
PPB | 0.992224 |
VDSS | 0.705 |
FU | 0.0107534 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.126 |
CYP2c19-inh | 0.929 |
CYP2c19-sub | 0.081 |
CYP2c9-inh | 0.751 |
CYP2c9-sub | 0.917 |
CYP2d6-inh | 0.192 |
CYP2d6-sub | 0.725 |
CYP3a4-inh | 0.107 |
CYP3a4-sub | 0.228 |
CL | 9.484 |
T12 | 0.896 |
hERG | 0.046 |
Ames | 0.746 |
ROA | 0.662 |
SkinSen | 0.941 |
Carcinogencity | 0.528 |
EI | 0.987 |
Respiratory | 0.739 |
NR-Aromatase | 0.336 |
Antiviral | No |
Prediction | 0.726105 |